45770 <common-name>Methyl 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole-5-carboxylate</common-name> <description nil="true"/> <cas>6872-10-2</cas> <pubchem-id>15145785</pubchem-id> <chemical-formula>C14H17NO2</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:27:46Z</created-at> <updated-at type="dateTime">2026-03-26T23:16:35Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COC(=O)C1=CC2=C(C=C1)N(C)C(=C)C2(C)C</moldb-smiles> <moldb-formula>C14H17NO2</moldb-formula> <moldb-inchi>InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(13(16)17-5)6-7-12(11)15(9)4/h6-8H,1H2,2-5H3</moldb-inchi> <moldb-inchikey>CVHDZBBLDJRKOS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">231.295</moldb-average-mass> <moldb-mono-mass type="decimal">231.125928791</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>13398365</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044665</chemdb-id> <dsstox-id>DTXSID70569033</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006645</stoff-ident-id> <susdat-id>NS00005346</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>29.540000000000003</moldb-polar-surface-area> <moldb-refractivity>69.4539</moldb-refractivity> <moldb-polarizability>26.26488340406462</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>0.10517155764153541</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>3.65</moldb-alogps-logp> <moldb-alogps-logs>-2.31</moldb-alogps-logs> <moldb-alogps-solubility>1.13e+00 g/l</moldb-alogps-solubility> </compound>